System requirements

The latest version of TeraChem was compiled and tested under 64-bit RedHat Enterprise Linux 6.5
operating system running on Intel Core2 quad-core and Intel Xeon 5520 dual quad-core CPU
machines. An Nvidia compute capability 2.0 (Tesla C2050 or similar) or higher (i.e. Tesla K40
or similar) graphics card is required to run the program. Please refer to the CUDA Programming Guide for the most current list of Nvidia
GPU’s that meet this requirement. A CUDA driver (367.18 or later) must be installed on the
system. Unlike past versions, there is no longer any need to install the CUDA Toolkit. Details on how to obtain and install the CUDA
driver are provided below.

Because the binary file is linked against the Intel MKL library, it is recommended to run
TeraChem on Intel-based workstations.

The amount of CPU RAM needed depends on the size of the molecules that will be studied. If
the molecules of interest are relatively small (less than 500 atoms), the usual 8Gb or 16Gb
configuration is acceptable. For very large molecules (in excess of 10,000 basis functions), CPU
RAM will often be a limiting factor. For example, molecules with 25,000 basis functions require
almost 70GB of CPU memory.

Performance

The benchmarked hardware:

TeraChem v1.93P on 1 Nvidia GeForce 1080Ti (Pascal) GPUs

TeraChem v1.93P on 1 Nvidia Tesla K80 (Kepler) GPUs

Performance (time for the entire SCF procedure in seconds) in single point energy + gradient calculations of some representative molecules.

Older results: comparison of times for a single SCF iteration (BLYP/6-31G**) using TeraChem on a single GPU GeForce 480GTX compared to GAMESS on a single Intel Xeon X5680 3.33GHz CPU core. Note the logarithmic scale needed to make a meaningful comparison.